1-[3-cyclopropyl-4-(difluoromethoxy)phenyl]-2-[3-(3-methoxyprop-1-ynyl)phenyl]ethane-1,2-dione

C22H18F2O4 — CID 68996737

IUPAC1-[3-cyclopropyl-4-(difluoromethoxy)phenyl]-2-[3-(3-methoxyprop-1-ynyl)phenyl]ethane-1,2-dione
SMILESCOCC#Cc1cccc(C(=O)C(=O)c2ccc(OC(F)F)c(C3CC3)c2)c1
InChIInChI=1S/C22H18F2O4/c1-27-11-3-5-14-4-2-6-16(12-14)20(25)21(26)17-9-10-19(28-22(23)24)18(13-17)15-7-8-15/h2,4,6,9-10,12-13,15,22H,7-8,11H2,1H3
InChIKeyYMOIJGDPSBKTOL-UHFFFAOYSA-N
MW384.38 g/mol
LogP4.23
Rot. Bonds7

About 1-[3-cyclopropyl-4-(difluoromethoxy)phenyl]-2-[3-(3-methoxyprop-1-ynyl)phenyl]ethane-1,2-dione

1-[3-cyclopropyl-4-(difluoromethoxy)phenyl]-2-[3-(3-methoxyprop-1-ynyl)phenyl]ethane-1,2-dione (PubChem CID 68996737) has the molecular formula C22H18F2O4 and a molecular weight of 384.38 g/mol. Its IUPAC name is 1-[3-cyclopropyl-4-(difluoromethoxy)phenyl]-2-[3-(3-methoxyprop-1-ynyl)phenyl]ethane-1,2-dione.

Molecular Properties

Compound Name1-[3-cyclopropyl-4-(difluoromethoxy)phenyl]-2-[3-(3-methoxyprop-1-ynyl)phenyl]ethane-1,2-dione
PubChem CID68996737
Molecular FormulaC22H18F2O4
Molecular Weight384.38 g/mol
Exact Mass384.12
IUPAC Name1-[3-cyclopropyl-4-(difluoromethoxy)phenyl]-2-[3-(3-methoxyprop-1-ynyl)phenyl]ethane-1,2-dione
SMILESCOCC#Cc1cccc(C(=O)C(=O)c2ccc(OC(F)F)c(C3CC3)c2)c1
InChIInChI=1S/C22H18F2O4/c1-27-11-3-5-14-4-2-6-16(12-14)20(25)21(26)17-9-10-19(28-22(23)24)18(13-17)15-7-8-15/h2,4,6,9-10,12-13,15,22H,7-8,11H2,1H3
InChIKeyYMOIJGDPSBKTOL-UHFFFAOYSA-N
XLogP4.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.38
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-cyclopropyl-4-(difluoromethoxy)phenyl]-2-[3-(3-methoxyprop-1-ynyl)phenyl]ethane-1,2-dione?
The IUPAC name of 1-[3-cyclopropyl-4-(difluoromethoxy)phenyl]-2-[3-(3-methoxyprop-1-ynyl)phenyl]ethane-1,2-dione (CID 68996737) is 1-[3-cyclopropyl-4-(difluoromethoxy)phenyl]-2-[3-(3-methoxyprop-1-ynyl)phenyl]ethane-1,2-dione.
What is the SMILES notation for 1-[3-cyclopropyl-4-(difluoromethoxy)phenyl]-2-[3-(3-methoxyprop-1-ynyl)phenyl]ethane-1,2-dione?
The canonical SMILES for 1-[3-cyclopropyl-4-(difluoromethoxy)phenyl]-2-[3-(3-methoxyprop-1-ynyl)phenyl]ethane-1,2-dione is COCC#Cc1cccc(C(=O)C(=O)c2ccc(OC(F)F)c(C3CC3)c2)c1.
What is the InChIKey of 1-[3-cyclopropyl-4-(difluoromethoxy)phenyl]-2-[3-(3-methoxyprop-1-ynyl)phenyl]ethane-1,2-dione?
The InChIKey is YMOIJGDPSBKTOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2O4/c1-27-11-3-5-14-4-2-6-16(12-14)20(25)21(26)17-9-10-19(28-22(23)24)18(13-17)15-7-8-15/h2,4,6,9-10,12-13,15,22H,7-8,11H2,1H3.
What are the key properties of 1-[3-cyclopropyl-4-(difluoromethoxy)phenyl]-2-[3-(3-methoxyprop-1-ynyl)phenyl]ethane-1,2-dione?
1-[3-cyclopropyl-4-(difluoromethoxy)phenyl]-2-[3-(3-methoxyprop-1-ynyl)phenyl]ethane-1,2-dione has a molecular weight of 384.38 g/mol, XLogP of 4.23, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-cyclopropyl-4-(difluoromethoxy)phenyl]-2-[3-(3-methoxyprop-1-ynyl)phenyl]ethane-1,2-dione is sourced from PubChem (CID 68996737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).